3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile

C18H26N6O2 — CID 171095088

IUPAC3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile
SMILESCOc1cc(N)c(C#N)nc1N1CCN(C(=O)/C=C/CN(C)C)C[C@H]1C
InChIInChI=1S/C18H26N6O2/c1-13-12-23(17(25)6-5-7-22(2)3)8-9-24(13)18-16(26-4)10-14(20)15(11-19)21-18/h5-6,10,13H,7-9,12,20H2,1-4H3/b6-5+/t13-/m1/s1
InChIKeyPRZHMKWZHVYZGT-URWSZGRFSA-N
MW358.45 g/mol
LogP0.70
Rot. Bonds5

About 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile

3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile (PubChem CID 171095088) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile
PubChem CID171095088
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile
SMILESCOc1cc(N)c(C#N)nc1N1CCN(C(=O)/C=C/CN(C)C)C[C@H]1C
InChIInChI=1S/C18H26N6O2/c1-13-12-23(17(25)6-5-7-22(2)3)8-9-24(13)18-16(26-4)10-14(20)15(11-19)21-18/h5-6,10,13H,7-9,12,20H2,1-4H3/b6-5+/t13-/m1/s1
InChIKeyPRZHMKWZHVYZGT-URWSZGRFSA-N
XLogP0.70
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile?
The IUPAC name of 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile (CID 171095088) is 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile?
The canonical SMILES for 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile is COc1cc(N)c(C#N)nc1N1CCN(C(=O)/C=C/CN(C)C)C[C@H]1C.
What is the InChIKey of 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile?
The InChIKey is PRZHMKWZHVYZGT-URWSZGRFSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-13-12-23(17(25)6-5-7-22(2)3)8-9-24(13)18-16(26-4)10-14(20)15(11-19)21-18/h5-6,10,13H,7-9,12,20H2,1-4H3/b6-5+/t13-/m1/s1.
What are the key properties of 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile?
3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[(2R)-4-[(E)-4-(dimethylamino)but-2-enoyl]-2-methylpiperazin-1-yl]-5-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 171095088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).